4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C22H23ClN2O4S — CID 2655678

IUPAC4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C22H23ClN2O4S/c1-15-3-8-20-17(13-21(26)29-22(20)16(15)2)14-24-9-11-25(12-10-24)30(27,28)19-6-4-18(23)5-7-19/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQZWCQAQPSVOPGK-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.57
Rot. Bonds4

About 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 2655678) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID2655678
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C22H23ClN2O4S/c1-15-3-8-20-17(13-21(26)29-22(20)16(15)2)14-24-9-11-25(12-10-24)30(27,28)19-6-4-18(23)5-7-19/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQZWCQAQPSVOPGK-UHFFFAOYSA-N
XLogP3.57
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 2655678) is 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is QZWCQAQPSVOPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-15-3-8-20-17(13-21(26)29-22(20)16(15)2)14-24-9-11-25(12-10-24)30(27,28)19-6-4-18(23)5-7-19/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 446.96 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2655678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).